[2-(cycloheptylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate

C19H27NO3S — CID 7889812

IUPAC[2-(cycloheptylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(C)c(SCC(=O)OCC(=O)NC2CCCCCC2)c1
InChIInChI=1S/C19H27NO3S/c1-14-9-10-15(2)17(11-14)24-13-19(22)23-12-18(21)20-16-7-5-3-4-6-8-16/h9-11,16H,3-8,12-13H2,1-2H3,(H,20,21)
InChIKeySXPVBTSPZWPXAH-UHFFFAOYSA-N
MW349.50 g/mol
LogP3.78
Rot. Bonds6

About [2-(cycloheptylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate

[2-(cycloheptylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate (PubChem CID 7889812) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
PubChem CID7889812
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(C)c(SCC(=O)OCC(=O)NC2CCCCCC2)c1
InChIInChI=1S/C19H27NO3S/c1-14-9-10-15(2)17(11-14)24-13-19(22)23-12-18(21)20-16-7-5-3-4-6-8-16/h9-11,16H,3-8,12-13H2,1-2H3,(H,20,21)
InChIKeySXPVBTSPZWPXAH-UHFFFAOYSA-N
XLogP3.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-amino-2-methylphenyl)sulfanyl-N-cycloheptylacetamide
CID 79141959
[2-(cyclopentylamino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212906
[2-(cyclooctylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 16525634
[2-(4-chloroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7889811
[2-(cyclooctylamino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 24817967
[2-(cyclooctylamino)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 23884530
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-(cyclohexylamino)-4-oxobutanoate
CID 9067614
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788503
N-cyclopropyl-2-(2,5-dimethylphenoxy)acetamide
CID 4113350
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7566943
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 2480699
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7352779

Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate (CID 7889812) is [2-(cycloheptylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate is Cc1ccc(C)c(SCC(=O)OCC(=O)NC2CCCCCC2)c1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is SXPVBTSPZWPXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3S/c1-14-9-10-15(2)17(11-14)24-13-19(22)23-12-18(21)20-16-7-5-3-4-6-8-16/h9-11,16H,3-8,12-13H2,1-2H3,(H,20,21).
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
[2-(cycloheptylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 349.50 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 7889812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).